Molecule card · MolClass #9655

104766

104766: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 104766P.falciparum Sensitivity · compound_name
MolClass ID: 9655
InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
Canonical SMILES: NC1(CCC(C1)C(O)=O)C(O)=O
Standard InChI: InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m1/s1
Stored Murcko scaffold: C1CCCC1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

LOPAC 00330#64
Dinoprost trometamol#1694
287-92-3#5457
52-52-8#5914
96-37-7#6840
2562-38-1#7562
2121611#11618
2121613#11621
3214392#11705
1000028#11828
1918645#18499
11532972#29757
49729250#32490
CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(O)=O.COC(N)(CO)CO#155389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 173.167 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.286; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

P.falciparum Sensitivity
Dataset #8 · 104766